Hello all,
I am using an input script that contains stress/atom computes that are then used by other computes and variables. These calculations have to be performed every timestep.
As a result, I have to place one of the aforementioned computes/variables in the thermo output and make sure that thermo information is output every timestep, otherwise I will get the Per-atom virial was not tallied on needed timestep error.
This is inconvenient since I would like to use the thermo output for monitoring my simulations during runtime, and having it refresh every timestep is really disorienting. The question would then be: Is it possible to force the tallying of per-atom virial at every timestep without explicitly invoking it in the thermo output (or any other time of output for that matter) at every timestep?
Thank you
Christos